[(7Z,11Z)-hexadeca-7,11-dienyl] acetate

C18H32O2 — CID 5363265

IUPAC[(7Z,11Z)-hexadeca-7,11-dienyl] acetate
SMILESCCCC/C=C\CC/C=C\CCCCCCOC(C)=O
InChIInChI=1S/C18H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h6-7,10-11H,3-5,8-9,12-17H2,1-2H3/b7-6-,11-10-
InChIKeyBXJHOKLLMOYSRQ-QOXWLJPHSA-N
MW280.45 g/mol
LogP5.58
Rot. Bonds13

About [(7Z,11Z)-hexadeca-7,11-dienyl] acetate

[(7Z,11Z)-hexadeca-7,11-dienyl] acetate (PubChem CID 5363265) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is [(7Z,11Z)-hexadeca-7,11-dienyl] acetate.

Molecular Properties

Compound Name[(7Z,11Z)-hexadeca-7,11-dienyl] acetate
PubChem CID5363265
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name[(7Z,11Z)-hexadeca-7,11-dienyl] acetate
SMILESCCCC/C=C\CC/C=C\CCCCCCOC(C)=O
InChIInChI=1S/C18H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h6-7,10-11H,3-5,8-9,12-17H2,1-2H3/b7-6-,11-10-
InChIKeyBXJHOKLLMOYSRQ-QOXWLJPHSA-N
XLogP5.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(7Z,11Z)-hexadeca-7,11-dienyl] acetate?
The IUPAC name of [(7Z,11Z)-hexadeca-7,11-dienyl] acetate (CID 5363265) is [(7Z,11Z)-hexadeca-7,11-dienyl] acetate.
What is the SMILES notation for [(7Z,11Z)-hexadeca-7,11-dienyl] acetate?
The canonical SMILES for [(7Z,11Z)-hexadeca-7,11-dienyl] acetate is CCCC/C=C\CC/C=C\CCCCCCOC(C)=O.
What is the InChIKey of [(7Z,11Z)-hexadeca-7,11-dienyl] acetate?
The InChIKey is BXJHOKLLMOYSRQ-QOXWLJPHSA-N. The full InChI is InChI=1S/C18H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h6-7,10-11H,3-5,8-9,12-17H2,1-2H3/b7-6-,11-10-.
What are the key properties of [(7Z,11Z)-hexadeca-7,11-dienyl] acetate?
[(7Z,11Z)-hexadeca-7,11-dienyl] acetate has a molecular weight of 280.45 g/mol, XLogP of 5.58, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(7Z,11Z)-hexadeca-7,11-dienyl] acetate is sourced from PubChem (CID 5363265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).